3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine

C25H33F2N — CID 70242028

IUPAC3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
SMILESCCN(CCCc1ccc(C2CCC(F)C(F)C2)cc1)CCc1ccccc1
InChIInChI=1S/C25H33F2N/c1-2-28(18-16-20-7-4-3-5-8-20)17-6-9-21-10-12-22(13-11-21)23-14-15-24(26)25(27)19-23/h3-5,7-8,10-13,23-25H,2,6,9,14-19H2,1H3
InChIKeyOHNSKURHCCJGFW-UHFFFAOYSA-N
MW385.54 g/mol
LogP6.13
Rot. Bonds9

About 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine

3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70242028) has the molecular formula C25H33F2N and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70242028
Molecular FormulaC25H33F2N
Molecular Weight385.54 g/mol
Exact Mass385.26
IUPAC Name3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
SMILESCCN(CCCc1ccc(C2CCC(F)C(F)C2)cc1)CCc1ccccc1
InChIInChI=1S/C25H33F2N/c1-2-28(18-16-20-7-4-3-5-8-20)17-6-9-21-10-12-22(13-11-21)23-14-15-24(26)25(27)19-23/h3-5,7-8,10-13,23-25H,2,6,9,14-19H2,1H3
InChIKeyOHNSKURHCCJGFW-UHFFFAOYSA-N
XLogP6.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine (CID 70242028) is 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine is CCN(CCCc1ccc(C2CCC(F)C(F)C2)cc1)CCc1ccccc1.
What is the InChIKey of 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is OHNSKURHCCJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N/c1-2-28(18-16-20-7-4-3-5-8-20)17-6-9-21-10-12-22(13-11-21)23-14-15-24(26)25(27)19-23/h3-5,7-8,10-13,23-25H,2,6,9,14-19H2,1H3.
What are the key properties of 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine?
3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 385.54 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70242028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).