N-pentylsulfanyl-2-(trifluoromethyl)heptanamide

C13H24F3NOS — CID 174529612

IUPACN-pentylsulfanyl-2-(trifluoromethyl)heptanamide
SMILESCCCCCSNC(=O)C(CCCCC)C(F)(F)F
InChIInChI=1S/C13H24F3NOS/c1-3-5-7-9-11(13(14,15)16)12(18)17-19-10-8-6-4-2/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyLKVWXGOGQSRBFE-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.70
Rot. Bonds10

About N-pentylsulfanyl-2-(trifluoromethyl)heptanamide

N-pentylsulfanyl-2-(trifluoromethyl)heptanamide (PubChem CID 174529612) has the molecular formula C13H24F3NOS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-pentylsulfanyl-2-(trifluoromethyl)heptanamide.

Molecular Properties

Compound NameN-pentylsulfanyl-2-(trifluoromethyl)heptanamide
PubChem CID174529612
Molecular FormulaC13H24F3NOS
Molecular Weight299.40 g/mol
Exact Mass299.15
IUPAC NameN-pentylsulfanyl-2-(trifluoromethyl)heptanamide
SMILESCCCCCSNC(=O)C(CCCCC)C(F)(F)F
InChIInChI=1S/C13H24F3NOS/c1-3-5-7-9-11(13(14,15)16)12(18)17-19-10-8-6-4-2/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyLKVWXGOGQSRBFE-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
dodecylsulfanylcarbamic acid
CID 88625409
5-(trifluoromethyl)undecan-6-one
CID 14914268
N,N-diethyl-2-(trifluoromethyl)decanamide
CID 87943520
butyl 2-(trifluoromethyl)octanoate
CID 87943129
N,N-diethyl-2-(trifluoromethyl)nonanamide
CID 87943381
propyl 2-(trifluoromethyl)nonanoate
CID 87943473
2-methyl-N-nonyldecanamide
CID 141429494
N-(1-octylsulfanyldecyl)carbamate
CID 18968625
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480

Frequently Asked Questions

What is the IUPAC name of N-pentylsulfanyl-2-(trifluoromethyl)heptanamide?
The IUPAC name of N-pentylsulfanyl-2-(trifluoromethyl)heptanamide (CID 174529612) is N-pentylsulfanyl-2-(trifluoromethyl)heptanamide.
What is the SMILES notation for N-pentylsulfanyl-2-(trifluoromethyl)heptanamide?
The canonical SMILES for N-pentylsulfanyl-2-(trifluoromethyl)heptanamide is CCCCCSNC(=O)C(CCCCC)C(F)(F)F.
What is the InChIKey of N-pentylsulfanyl-2-(trifluoromethyl)heptanamide?
The InChIKey is LKVWXGOGQSRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NOS/c1-3-5-7-9-11(13(14,15)16)12(18)17-19-10-8-6-4-2/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of N-pentylsulfanyl-2-(trifluoromethyl)heptanamide?
N-pentylsulfanyl-2-(trifluoromethyl)heptanamide has a molecular weight of 299.40 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentylsulfanyl-2-(trifluoromethyl)heptanamide is sourced from PubChem (CID 174529612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).