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

C22H22F3N — CID 42104705

IUPACN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3N/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/t16-/m0/s1
InChIKeyVDHAWDNDOKGFTD-INIZCTEOSA-N
MW357.42 g/mol
LogP6.14
Rot. Bonds6

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

N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 42104705) has the molecular formula C22H22F3N and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID42104705
Molecular FormulaC22H22F3N
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC NameN-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3N/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/t16-/m0/s1
InChIKeyVDHAWDNDOKGFTD-INIZCTEOSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.14
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?
The IUPAC name of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 42104705) is N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is C[C@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VDHAWDNDOKGFTD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N/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/t16-/m0/s1.
What are the key properties of N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 357.42 g/mol, XLogP of 6.14, 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 is sourced from PubChem (CID 42104705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).