3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline

C12H15ClF3NO2 — CID 116699143

IUPAC3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCOC(OC)C(C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3
InChIKeyYRTSXIZZVNXHJB-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.78
Rot. Bonds5

About 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline

3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 116699143) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID116699143
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCOC(OC)C(C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3
InChIKeyYRTSXIZZVNXHJB-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate
CID 104920850
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
N-[3-chloro-5-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 116700912
3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol
CID 116698960
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
CID 116698896
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline (CID 116699143) is 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline is COC(OC)C(C)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is YRTSXIZZVNXHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3.
What are the key properties of 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 297.70 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).