(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine

C29H26ClF2N — CID 19038637

IUPAC(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine
SMILESCC(NCc1ccc(F)c(F)c1)C(C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClF2N/c1-20(33-19-22-10-16-28(31)29(32)18-22)27(24-12-14-26(30)15-13-24)8-4-5-21-9-11-23-6-2-3-7-25(23)17-21/h2-7,9-18,20,27,33H,8,19H2,1H3/b5-4+
InChIKeyXJJCBZCHONVGNR-SNAWJCMRSA-N
MW461.98 g/mol
LogP8.14
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine

(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine (PubChem CID 19038637) has the molecular formula C29H26ClF2N and a molecular weight of 461.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine
PubChem CID19038637
Molecular FormulaC29H26ClF2N
Molecular Weight461.98 g/mol
Exact Mass461.17
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine
SMILESCC(NCc1ccc(F)c(F)c1)C(C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClF2N/c1-20(33-19-22-10-16-28(31)29(32)18-22)27(24-12-14-26(30)15-13-24)8-4-5-21-9-11-23-6-2-3-7-25(23)17-21/h2-7,9-18,20,27,33H,8,19H2,1H3/b5-4+
InChIKeyXJJCBZCHONVGNR-SNAWJCMRSA-N
XLogP8.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine (CID 19038637) is (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine is CC(NCc1ccc(F)c(F)c1)C(C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine?
The InChIKey is XJJCBZCHONVGNR-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H26ClF2N/c1-20(33-19-22-10-16-28(31)29(32)18-22)27(24-12-14-26(30)15-13-24)8-4-5-21-9-11-23-6-2-3-7-25(23)17-21/h2-7,9-18,20,27,33H,8,19H2,1H3/b5-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine?
(E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine has a molecular weight of 461.98 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-6-naphthalen-2-ylhex-5-en-2-amine is sourced from PubChem (CID 19038637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).