3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride

C13H14Cl2F5NO — CID 175879282

IUPAC3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NC[C@H]2CC[C@H](C(F)(F)F)CO2)c(F)c1Cl
InChIInChI=1S/C13H13ClF5NO.ClH/c14-11-9(15)3-4-10(12(11)16)20-5-8-2-1-7(6-21-8)13(17,18)19;/h3-4,7-8,20H,1-2,5-6H2;1H/t7-,8+;/m0./s1
InChIKeyGRMDOVDBDDZTRL-KZYPOYLOSA-N
MW366.16 g/mol
LogP4.81
Rot. Bonds3

About 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride

3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride (PubChem CID 175879282) has the molecular formula C13H14Cl2F5NO and a molecular weight of 366.16 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride
PubChem CID175879282
Molecular FormulaC13H14Cl2F5NO
Molecular Weight366.16 g/mol
Exact Mass365.04
IUPAC Name3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NC[C@H]2CC[C@H](C(F)(F)F)CO2)c(F)c1Cl
InChIInChI=1S/C13H13ClF5NO.ClH/c14-11-9(15)3-4-10(12(11)16)20-5-8-2-1-7(6-21-8)13(17,18)19;/h3-4,7-8,20H,1-2,5-6H2;1H/t7-,8+;/m0./s1
InChIKeyGRMDOVDBDDZTRL-KZYPOYLOSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
CID 171482126
3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride
CID 168866338
N-(cyclopropylmethyl)-2,3,4-trifluoroaniline
CID 43560276
3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride
CID 171059547
(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclopentyl]methanone
CID 166045484
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 82834363
2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82835785
3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
CID 171482129
2,3,4-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline
CID 64533688
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride (CID 175879282) is 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride is Cl.Fc1ccc(NC[C@H]2CC[C@H](C(F)(F)F)CO2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride?
The InChIKey is GRMDOVDBDDZTRL-KZYPOYLOSA-N. The full InChI is InChI=1S/C13H13ClF5NO.ClH/c14-11-9(15)3-4-10(12(11)16)20-5-8-2-1-7(6-21-8)13(17,18)19;/h3-4,7-8,20H,1-2,5-6H2;1H/t7-,8+;/m0./s1.
What are the key properties of 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride?
3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride has a molecular weight of 366.16 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-N-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 175879282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).