4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine

C18H19BrF3N — CID 57085827

IUPAC4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine
SMILESCC(c1cc(C(F)(F)F)ccc1Br)C(CCN)c1ccccc1
InChIInChI=1S/C18H19BrF3N/c1-12(15(9-10-23)13-5-3-2-4-6-13)16-11-14(18(20,21)22)7-8-17(16)19/h2-8,11-12,15H,9-10,23H2,1H3
InChIKeyNFDOCEJZBIPQTP-UHFFFAOYSA-N
MW386.26 g/mol
LogP5.70
Rot. Bonds5

About 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine

4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine (PubChem CID 57085827) has the molecular formula C18H19BrF3N and a molecular weight of 386.26 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine
PubChem CID57085827
Molecular FormulaC18H19BrF3N
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine
SMILESCC(c1cc(C(F)(F)F)ccc1Br)C(CCN)c1ccccc1
InChIInChI=1S/C18H19BrF3N/c1-12(15(9-10-23)13-5-3-2-4-6-13)16-11-14(18(20,21)22)7-8-17(16)19/h2-8,11-12,15H,9-10,23H2,1H3
InChIKeyNFDOCEJZBIPQTP-UHFFFAOYSA-N
XLogP5.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.26
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine (CID 57085827) is 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine is CC(c1cc(C(F)(F)F)ccc1Br)C(CCN)c1ccccc1.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine?
The InChIKey is NFDOCEJZBIPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N/c1-12(15(9-10-23)13-5-3-2-4-6-13)16-11-14(18(20,21)22)7-8-17(16)19/h2-8,11-12,15H,9-10,23H2,1H3.
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine?
4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine has a molecular weight of 386.26 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpentan-1-amine is sourced from PubChem (CID 57085827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).