4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline

C14H20F2N2 — CID 115047377

IUPAC4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCc1cc(C(C)(F)F)ccc1NCC1CCNC1
InChIInChI=1S/C14H20F2N2/c1-10-7-12(14(2,15)16)3-4-13(10)18-9-11-5-6-17-8-11/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3
InChIKeyHANHSJDAEQUHJD-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.13
Rot. Bonds4

About 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline

4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline (PubChem CID 115047377) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
PubChem CID115047377
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCc1cc(C(C)(F)F)ccc1NCC1CCNC1
InChIInChI=1S/C14H20F2N2/c1-10-7-12(14(2,15)16)3-4-13(10)18-9-11-5-6-17-8-11/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3
InChIKeyHANHSJDAEQUHJD-UHFFFAOYSA-N
XLogP3.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 79708126
4-tert-butyl-2,6-dimethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208583
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
5-tert-butyl-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209791
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
4-(1,1-difluoroethyl)-2-fluoro-N-(2-piperidin-4-ylethyl)aniline
CID 115052335
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
2,3,5,6-tetramethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208554
3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine
CID 116925484
2-chloro-4-(2-fluoropropan-2-yl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054202
2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208589
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The IUPAC name of 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline (CID 115047377) is 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The canonical SMILES for 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline is Cc1cc(C(C)(F)F)ccc1NCC1CCNC1.
What is the InChIKey of 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The InChIKey is HANHSJDAEQUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-10-7-12(14(2,15)16)3-4-13(10)18-9-11-5-6-17-8-11/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3.
What are the key properties of 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline has a molecular weight of 254.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline is sourced from PubChem (CID 115047377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).