(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

C13H20ClF3N2O — CID 171208362

IUPAC(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCOc1cc([C@H](N)CCCCN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H19F3N2O.ClH/c1-19-11-7-9(12(18)4-2-3-5-17)6-10(8-11)13(14,15)16;/h6-8,12H,2-5,17-18H2,1H3;1H/t12-;/m1./s1
InChIKeyTZMFECGIBKUWNM-UTONKHPSSA-N
MW312.76 g/mol
LogP3.26
Rot. Bonds6

About (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171208362) has the molecular formula C13H20ClF3N2O and a molecular weight of 312.76 g/mol. Its IUPAC name is (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171208362
Molecular FormulaC13H20ClF3N2O
Molecular Weight312.76 g/mol
Exact Mass312.12
IUPAC Name(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCOc1cc([C@H](N)CCCCN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H19F3N2O.ClH/c1-19-11-7-9(12(18)4-2-3-5-17)6-10(8-11)13(14,15)16;/h6-8,12H,2-5,17-18H2,1H3;1H/t12-;/m1./s1
InChIKeyTZMFECGIBKUWNM-UTONKHPSSA-N
XLogP3.26
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227983
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409
(S)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171227973
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(R)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine
CID 171208388
1-(3,5-dimethoxyphenyl)decan-1-amine
CID 115831732
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171227830
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (CID 171208362) is (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is COc1cc([C@H](N)CCCCN)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is TZMFECGIBKUWNM-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19F3N2O.ClH/c1-19-11-7-9(12(18)4-2-3-5-17)6-10(8-11)13(14,15)16;/h6-8,12H,2-5,17-18H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171208362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).