N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

C20H29F2N — CID 170059331

IUPACN-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCN(CC)C(C1=CCC(C)(F)C=C1)C1(C)C=CC(F)=CC1
InChIInChI=1S/C20H29F2N/c1-5-15-23(6-2)18(16-7-13-20(4,22)14-8-16)19(3)11-9-17(21)10-12-19/h7-11,13,18H,5-6,12,14-15H2,1-4H3
InChIKeyKYPLMPVOTQYZMM-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.52
Rot. Bonds6

About N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (PubChem CID 170059331) has the molecular formula C20H29F2N and a molecular weight of 321.46 g/mol. Its IUPAC name is N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
PubChem CID170059331
Molecular FormulaC20H29F2N
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC NameN-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCN(CC)C(C1=CCC(C)(F)C=C1)C1(C)C=CC(F)=CC1
InChIInChI=1S/C20H29F2N/c1-5-15-23(6-2)18(16-7-13-20(4,22)14-8-16)19(3)11-9-17(21)10-12-19/h7-11,13,18H,5-6,12,14-15H2,1-4H3
InChIKeyKYPLMPVOTQYZMM-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The IUPAC name of N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (CID 170059331) is N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is CCCN(CC)C(C1=CCC(C)(F)C=C1)C1(C)C=CC(F)=CC1.
What is the InChIKey of N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The InChIKey is KYPLMPVOTQYZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N/c1-5-15-23(6-2)18(16-7-13-20(4,22)14-8-16)19(3)11-9-17(21)10-12-19/h7-11,13,18H,5-6,12,14-15H2,1-4H3.
What are the key properties of N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine has a molecular weight of 321.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 170059331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).