2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline

C14H21FN2O2S — CID 129155874

IUPAC2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline
SMILESCCCCC[C@H](C)SCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H21FN2O2S/c1-3-4-5-6-11(2)20-10-16-14-8-7-12(17(18)19)9-13(14)15/h7-9,11,16H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyIFBINDFWVNDDKC-NSHDSACASA-N
MW300.40 g/mol
LogP4.81
Rot. Bonds9

About 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline

2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline (PubChem CID 129155874) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline
PubChem CID129155874
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline
SMILESCCCCC[C@H](C)SCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H21FN2O2S/c1-3-4-5-6-11(2)20-10-16-14-8-7-12(17(18)19)9-13(14)15/h7-9,11,16H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyIFBINDFWVNDDKC-NSHDSACASA-N
XLogP4.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
CID 129155907
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline (CID 129155874) is 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline is CCCCC[C@H](C)SCNc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline?
The InChIKey is IFBINDFWVNDDKC-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-4-5-6-11(2)20-10-16-14-8-7-12(17(18)19)9-13(14)15/h7-9,11,16H,3-6,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline?
2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline has a molecular weight of 300.40 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline is sourced from PubChem (CID 129155874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).