N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine

C24H31F4I2N — CID 155086759

IUPACN-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C(/C(F)=C(/F)[C@H](C)CC(I)CF)N(C1C=CC[C@](I)(CC)C1)C1C=CC(C)=CC1F
InChIInChI=1S/C24H31F4I2N/c1-5-24(30)10-6-7-19(13-24)31(21-9-8-15(2)11-20(21)26)17(4)23(28)22(27)16(3)12-18(29)14-25/h6-9,11,16,18-21H,4-5,10,12-14H2,1-3H3/b23-22-/t16-,18?,19?,20?,21?,24-/m1/s1
InChIKeyHIKAMMDJQKKBBH-NRWQTXQQSA-N
MW663.32 g/mol
LogP8.28
Rot. Bonds9

About N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine

N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 155086759) has the molecular formula C24H31F4I2N and a molecular weight of 663.32 g/mol. Its IUPAC name is N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine
PubChem CID155086759
Molecular FormulaC24H31F4I2N
Molecular Weight663.32 g/mol
Exact Mass663.05
IUPAC NameN-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C(/C(F)=C(/F)[C@H](C)CC(I)CF)N(C1C=CC[C@](I)(CC)C1)C1C=CC(C)=CC1F
InChIInChI=1S/C24H31F4I2N/c1-5-24(30)10-6-7-19(13-24)31(21-9-8-15(2)11-20(21)26)17(4)23(28)22(27)16(3)12-18(29)14-25/h6-9,11,16,18-21H,4-5,10,12-14H2,1-3H3/b23-22-/t16-,18?,19?,20?,21?,24-/m1/s1
InChIKeyHIKAMMDJQKKBBH-NRWQTXQQSA-N
XLogP8.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.32
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine with MolForge

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Related Compounds

6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
CID 129156390
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(6S)-6,7-dimethyl-8,10-bis(trifluoromethyl)-7,7a-dihydro-6H-benzo[a]quinolizine
CID 162597607
1-(2-Iodoethyl)-5-methyl-2-methylidene-4a,5,6,8a-tetrahydroquinoline
CID 132097864

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine (CID 155086759) is N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine is C=C(/C(F)=C(/F)[C@H](C)CC(I)CF)N(C1C=CC[C@](I)(CC)C1)C1C=CC(C)=CC1F.
What is the InChIKey of N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is HIKAMMDJQKKBBH-NRWQTXQQSA-N. The full InChI is InChI=1S/C24H31F4I2N/c1-5-24(30)10-6-7-19(13-24)31(21-9-8-15(2)11-20(21)26)17(4)23(28)22(27)16(3)12-18(29)14-25/h6-9,11,16,18-21H,4-5,10,12-14H2,1-3H3/b23-22-/t16-,18?,19?,20?,21?,24-/m1/s1.
What are the key properties of N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine?
N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 663.32 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-ethyl-5-iodocyclohex-2-en-1-yl]-6-fluoro-4-methyl-N-[(3Z,5R)-3,4,8-trifluoro-7-iodo-5-methylocta-1,3-dien-2-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 155086759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).