N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

C12H15ClF3NO2 — CID 69302946

IUPACN-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14ClN.C2HF3O2/c1-8(2)12-7-9-5-3-4-6-10(9)11;3-2(4,5)1(6)7/h3-6,8,12H,7H2,1-2H3;(H,6,7)
InChIKeyJNTKTRWMUVMQKG-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.47
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 69302946) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID69302946
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC NameN-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14ClN.C2HF3O2/c1-8(2)12-7-9-5-3-4-6-10(9)11;3-2(4,5)1(6)7/h3-6,8,12H,7H2,1-2H3;(H,6,7)
InChIKeyJNTKTRWMUVMQKG-UHFFFAOYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(((2-Chlorophenyl)methyl)amino)-1,1,1-trifluoro-2-propanol
CID 3820409
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
N-(2,6-dichlorobenzyl)valine
CID 3237092
[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
N-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536482
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508
N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 44536522
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
N-[(2-chloro-6-fluorophenyl)methyl]acetamide
CID 2804271

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 69302946) is N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)NCc1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JNTKTRWMUVMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN.C2HF3O2/c1-8(2)12-7-9-5-3-4-6-10(9)11;3-2(4,5)1(6)7/h3-6,8,12H,7H2,1-2H3;(H,6,7).
What are the key properties of N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 297.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69302946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).