N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C16H15ClF3NO — CID 54285023

IUPACN-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESFC(F)(F)c1ccc(OC(CCNCl)c2ccccc2)cc1
InChIInChI=1S/C16H15ClF3NO/c17-21-11-10-15(12-4-2-1-3-5-12)22-14-8-6-13(7-9-14)16(18,19)20/h1-9,15,21H,10-11H2
InChIKeyRTMYRSFHYZXYLO-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.96
Rot. Bonds6

About N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 54285023) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID54285023
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC NameN-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESFC(F)(F)c1ccc(OC(CCNCl)c2ccccc2)cc1
InChIInChI=1S/C16H15ClF3NO/c17-21-11-10-15(12-4-2-1-3-5-12)22-14-8-6-13(7-9-14)16(18,19)20/h1-9,15,21H,10-11H2
InChIKeyRTMYRSFHYZXYLO-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-(3-tritiophenyl)propan-1-amine
CID 11758740
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
3-phenyl-N-(pyridin-2-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 71664025
N-hydroxy-3-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propanamide
CID 175586540
4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
CID 25139967
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099
N-hydroxy-4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethoxy]benzamide
CID 171777098

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 54285023) is N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is FC(F)(F)c1ccc(OC(CCNCl)c2ccccc2)cc1.
What is the InChIKey of N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is RTMYRSFHYZXYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c17-21-11-10-15(12-4-2-1-3-5-12)22-14-8-6-13(7-9-14)16(18,19)20/h1-9,15,21H,10-11H2.
What are the key properties of N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 329.75 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 54285023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).