N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide

C16H19F6NO — CID 122549176

IUPACN-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide
SMILESCCCC[C@H](C)CNC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F6NO/c1-3-4-5-10(2)9-23-14(24)11-6-7-12(15(17,18)19)13(8-11)16(20,21)22/h6-8,10H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyBEIIUVCHAYDIMX-JTQLQIEISA-N
MW355.32 g/mol
LogP5.28
Rot. Bonds6

About N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide

N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide (PubChem CID 122549176) has the molecular formula C16H19F6NO and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide
PubChem CID122549176
Molecular FormulaC16H19F6NO
Molecular Weight355.32 g/mol
Exact Mass355.14
IUPAC NameN-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide
SMILESCCCC[C@H](C)CNC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F6NO/c1-3-4-5-10(2)9-23-14(24)11-6-7-12(15(17,18)19)13(8-11)16(20,21)22/h6-8,10H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyBEIIUVCHAYDIMX-JTQLQIEISA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-N-hexan-2-yl-3-(trifluoromethyl)benzamide
CID 62199911
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
N-[2-(dimethylamino)propyl]-4-hydrazinyl-3-(trifluoromethyl)benzamide
CID 62247665
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-(ethylamino)-N-pentyl-3-(trifluoromethyl)benzamide
CID 62186743
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108
4-hydrazinyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 62234841
4-amino-N-(4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 63004218
4-fluoro-N-(2-hydroxy-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 103771258
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
fluoromethane;N-[(2R)-2-methylhexyl]acetamide
CID 145149419
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide (CID 122549176) is N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide is CCCC[C@H](C)CNC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide?
The InChIKey is BEIIUVCHAYDIMX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F6NO/c1-3-4-5-10(2)9-23-14(24)11-6-7-12(15(17,18)19)13(8-11)16(20,21)22/h6-8,10H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide?
N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide has a molecular weight of 355.32 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methylhexyl]-3,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 122549176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).