N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

C12H15ClF3NO2 — CID 63625363

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(CNCCC(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C12H15ClF3NO2/c1-18-9-4-3-8(10(13)11(9)19-2)7-17-6-5-12(14,15)16/h3-4,17H,5-7H2,1-2H3
InChIKeyQNEXTTDPPGHPAL-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.40
Rot. Bonds6

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63625363) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63625363
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(CNCCC(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C12H15ClF3NO2/c1-18-9-4-3-8(10(13)11(9)19-2)7-17-6-5-12(14,15)16/h3-4,17H,5-7H2,1-2H3
InChIKeyQNEXTTDPPGHPAL-UHFFFAOYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857642
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine
CID 63625517
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (CID 63625363) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is COc1ccc(CNCCC(F)(F)F)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is QNEXTTDPPGHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-18-9-4-3-8(10(13)11(9)19-2)7-17-6-5-12(14,15)16/h3-4,17H,5-7H2,1-2H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 297.70 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63625363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).