(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride

C16H17ClF3NO — CID 3058750

IUPAC(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H16F3NO.ClH/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;/h1-9,15H,10-11,20H2;1H/t15-;/m0./s1
InChIKeyGMTWWEPBGGXBTO-RSAXXLAASA-N
MW331.77 g/mol
LogP4.60
Rot. Bonds5

About (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride

(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 3058750) has the molecular formula C16H17ClF3NO and a molecular weight of 331.77 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
PubChem CID3058750
Molecular FormulaC16H17ClF3NO
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H16F3NO.ClH/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;/h1-9,15H,10-11,20H2;1H/t15-;/m0./s1
InChIKeyGMTWWEPBGGXBTO-RSAXXLAASA-N
XLogP4.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
(3S)-3-phenoxy-3-phenylpropan-1-amine
CID 11736303
N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54285023
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
3-(2-methylphenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 23623913
3-phenyl-3-(4-propan-2-yloxyphenoxy)propan-1-amine
CID 10177883
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099
3-(4-ethylphenoxy)-3-phenylpropan-1-amine
CID 112501685
N-hydroxy-3-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propanamide
CID 175586540

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride (CID 3058750) is (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride is Cl.NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The InChIKey is GMTWWEPBGGXBTO-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16F3NO.ClH/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;/h1-9,15H,10-11,20H2;1H/t15-;/m0./s1.
What are the key properties of (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 331.77 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 3058750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).