N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

C22H23ClF3N — CID 46781027

IUPACN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESC[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m0./s1
InChIKeyQANQWUQOEJZMLL-NTISSMGPSA-N
MW393.88 g/mol
LogP6.56
Rot. Bonds6

About N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 46781027) has the molecular formula C22H23ClF3N and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
PubChem CID46781027
Molecular FormulaC22H23ClF3N
Molecular Weight393.88 g/mol
Exact Mass393.15
IUPAC NameN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESC[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m0./s1
InChIKeyQANQWUQOEJZMLL-NTISSMGPSA-N
XLogP6.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (CID 46781027) is N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is C[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl.
What is the InChIKey of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is QANQWUQOEJZMLL-NTISSMGPSA-N. The full InChI is InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m0./s1.
What are the key properties of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 46781027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).