3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride

C13H18ClF3N2O2 — CID 66611801

IUPAC3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride
SMILESCl.NCCCN(CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H17F3N2O2.ClH/c14-13(15,16)11-4-1-3-10(9-11)5-8-18(12(19)20)7-2-6-17;/h1,3-4,9H,2,5-8,17H2,(H,19,20);1H
InChIKeyGWDGWUYZIYOKCK-UHFFFAOYSA-N
MW326.75 g/mol
LogP3.00
Rot. Bonds6

About 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride

3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride (PubChem CID 66611801) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride
PubChem CID66611801
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride
SMILESCl.NCCCN(CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H17F3N2O2.ClH/c14-13(15,16)11-4-1-3-10(9-11)5-8-18(12(19)20)7-2-6-17;/h1,3-4,9H,2,5-8,17H2,(H,19,20);1H
InChIKeyGWDGWUYZIYOKCK-UHFFFAOYSA-N
XLogP3.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-(2-aminoethyl)-2,2-difluoro-2-phenyl-N-(2-phenylethyl)acetamide
CID 120885258
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
N-[(4-chlorophenyl)methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 13478469
3-acetamido-N-(3-aminopropyl)-N-benzyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 120648852
3-[3-[3-[3-(3-aminopropyl)phenyl]-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 71678762
N'-cyclobutyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875051
N-(2-aminoethyl)-N-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120895456
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
2-[3-(3-aminopropyl)phenyl]-3,3-dimethylbutan-2-ol
CID 71034690

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride?
The IUPAC name of 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride (CID 66611801) is 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride.
What is the SMILES notation for 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride?
The canonical SMILES for 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride is Cl.NCCCN(CCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride?
The InChIKey is GWDGWUYZIYOKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2.ClH/c14-13(15,16)11-4-1-3-10(9-11)5-8-18(12(19)20)7-2-6-17;/h1,3-4,9H,2,5-8,17H2,(H,19,20);1H.
What are the key properties of 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride?
3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride has a molecular weight of 326.75 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride is sourced from PubChem (CID 66611801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).