N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine

C20H32FN — CID 146578963

IUPACN-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
SMILESC=C(NCC(CC)CC(C)(C)F)C1=CC=C(/C(C)=C/C)CC1
InChIInChI=1S/C20H32FN/c1-7-15(3)18-9-11-19(12-10-18)16(4)22-14-17(8-2)13-20(5,6)21/h7,9,11,17,22H,4,8,10,12-14H2,1-3,5-6H3/b15-7+
InChIKeyZFGNGQNMWXDVKE-VIZOYTHASA-N
MW305.48 g/mol
LogP5.87
Rot. Bonds8

About N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine

N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine (PubChem CID 146578963) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
PubChem CID146578963
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC NameN-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
SMILESC=C(NCC(CC)CC(C)(C)F)C1=CC=C(/C(C)=C/C)CC1
InChIInChI=1S/C20H32FN/c1-7-15(3)18-9-11-19(12-10-18)16(4)22-14-17(8-2)13-20(5,6)21/h7,9,11,17,22H,4,8,10,12-14H2,1-3,5-6H3/b15-7+
InChIKeyZFGNGQNMWXDVKE-VIZOYTHASA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 54444424
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
CID 88998052
N-[(5Z,6E)-3-[(E)-6-amino-6-fluoro-5-methylhex-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085395
4-[[1-[3,5-Bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine
CID 89119274
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
(4S)-4-fluoro-5-methyl-N-(2-methylcyclopenten-1-yl)cyclohex-2-en-1-amine
CID 118616262
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine
CID 126583214
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine?
The IUPAC name of N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine (CID 146578963) is N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine.
What is the SMILES notation for N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine?
The canonical SMILES for N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine is C=C(NCC(CC)CC(C)(C)F)C1=CC=C(/C(C)=C/C)CC1.
What is the InChIKey of N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine?
The InChIKey is ZFGNGQNMWXDVKE-VIZOYTHASA-N. The full InChI is InChI=1S/C20H32FN/c1-7-15(3)18-9-11-19(12-10-18)16(4)22-14-17(8-2)13-20(5,6)21/h7,9,11,17,22H,4,8,10,12-14H2,1-3,5-6H3/b15-7+.
What are the key properties of N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine?
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine has a molecular weight of 305.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine is sourced from PubChem (CID 146578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).