2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine

C14H20ClF3N2 — CID 116699247

IUPAC2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
SMILESCCC(CC)C(CN)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20ClF3N2/c1-3-9(4-2)13(8-19)20-12-6-10(14(16,17)18)5-11(15)7-12/h5-7,9,13,20H,3-4,8,19H2,1-2H3
InChIKeyATRHSFGADCPKCW-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.53
Rot. Bonds6

About 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine

2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine (PubChem CID 116699247) has the molecular formula C14H20ClF3N2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
PubChem CID116699247
Molecular FormulaC14H20ClF3N2
Molecular Weight308.78 g/mol
Exact Mass308.13
IUPAC Name2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
SMILESCCC(CC)C(CN)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20ClF3N2/c1-3-9(4-2)13(8-19)20-12-6-10(14(16,17)18)5-11(15)7-12/h5-7,9,13,20H,3-4,8,19H2,1-2H3
InChIKeyATRHSFGADCPKCW-UHFFFAOYSA-N
XLogP4.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)ethane-1,2-diamine
CID 116699209
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 116699256
ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine?
The IUPAC name of 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine (CID 116699247) is 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine is CCC(CC)C(CN)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine?
The InChIKey is ATRHSFGADCPKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2/c1-3-9(4-2)13(8-19)20-12-6-10(14(16,17)18)5-11(15)7-12/h5-7,9,13,20H,3-4,8,19H2,1-2H3.
What are the key properties of 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine?
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine has a molecular weight of 308.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine is sourced from PubChem (CID 116699247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).