2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline

C15H22ClF3N2 — CID 114851978

IUPAC2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
SMILESCN(CCC(F)(F)F)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C15H22ClF3N2/c1-14(2,3)20-10-11-5-6-12(16)9-13(11)21(4)8-7-15(17,18)19/h5-6,9,20H,7-8,10H2,1-4H3
InChIKeyGFJVSAJMVVYLMG-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.62
Rot. Bonds5

About 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 114851978) has the molecular formula C15H22ClF3N2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
PubChem CID114851978
Molecular FormulaC15H22ClF3N2
Molecular Weight322.80 g/mol
Exact Mass322.14
IUPAC Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
SMILESCN(CCC(F)(F)F)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C15H22ClF3N2/c1-14(2,3)20-10-11-5-6-12(16)9-13(11)21(4)8-7-15(17,18)19/h5-6,9,20H,7-8,10H2,1-4H3
InChIKeyGFJVSAJMVVYLMG-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114848900
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
CID 114850885
3-[2-[(tert-butylamino)methyl]-5-chloro-N-methylanilino]-N-methylpropanamide
CID 106916789
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopentylmethyl)-N-methylaniline
CID 114851335
3-[(tert-butylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)pyridin-4-amine
CID 81248000
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114850191
N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
CID 114848548
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 114849135
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline (CID 114851978) is 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline is CN(CCC(F)(F)F)c1cc(Cl)ccc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is GFJVSAJMVVYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3N2/c1-14(2,3)20-10-11-5-6-12(16)9-13(11)21(4)8-7-15(17,18)19/h5-6,9,20H,7-8,10H2,1-4H3.
What are the key properties of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 322.80 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 114851978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).