(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride

C12H17ClF3NO — CID 171229785

IUPAC(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-2-3-7-11(16)9-5-4-6-10(8-9)17-12(13,14)15;/h4-6,8,11H,2-3,7,16H2,1H3;1H/t11-;/m0./s1
InChIKeyLBVSSEXZKQHKSA-MERQFXBCSA-N
MW283.72 g/mol
LogP4.20
Rot. Bonds5

About (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride

(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride (PubChem CID 171229785) has the molecular formula C12H17ClF3NO and a molecular weight of 283.72 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
PubChem CID171229785
Molecular FormulaC12H17ClF3NO
Molecular Weight283.72 g/mol
Exact Mass283.10
IUPAC Name(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-2-3-7-11(16)9-5-4-6-10(8-9)17-12(13,14)15;/h4-6,8,11H,2-3,7,16H2,1H3;1H/t11-;/m0./s1
InChIKeyLBVSSEXZKQHKSA-MERQFXBCSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145885
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
3-(2-methoxyethoxy)-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 102927944
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 79016250
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride (CID 171229785) is (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride is CCCC[C@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride?
The InChIKey is LBVSSEXZKQHKSA-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16F3NO.ClH/c1-2-3-7-11(16)9-5-4-6-10(8-9)17-12(13,14)15;/h4-6,8,11H,2-3,7,16H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride?
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 171229785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).