N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline

C16H11F6NOS — CID 138498242

IUPACN-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline
SMILESCOc1ccc(N(Sc2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1F
InChIInChI=1S/C16H11F6NOS/c1-24-10-5-4-8(6-9(10)17)23(7-2-3-7)25-16-14(21)12(19)11(18)13(20)15(16)22/h4-7H,2-3H2,1H3
InChIKeyBOANTNDRVHHKCZ-UHFFFAOYSA-N
MW379.33 g/mol
LogP5.21
Rot. Bonds5

About N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline

N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline (PubChem CID 138498242) has the molecular formula C16H11F6NOS and a molecular weight of 379.33 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline
PubChem CID138498242
Molecular FormulaC16H11F6NOS
Molecular Weight379.33 g/mol
Exact Mass379.05
IUPAC NameN-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline
SMILESCOc1ccc(N(Sc2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1F
InChIInChI=1S/C16H11F6NOS/c1-24-10-5-4-8(6-9(10)17)23(7-2-3-7)25-16-14(21)12(19)11(18)13(20)15(16)22/h4-7H,2-3H2,1H3
InChIKeyBOANTNDRVHHKCZ-UHFFFAOYSA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.33
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
N-(3-fluoro-4-methoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 115159991
benzene;2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 160690203
2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
CID 155578333
2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
CID 155578248
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608
N-cyclopentyl-N-ethyl-3-fluoro-4-methoxybenzamide
CID 86926983
(2S,4S)-N-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120637188
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027
4-(4-ethoxy-3-fluoro-N-methylanilino)cyclohexan-1-ol
CID 115149430
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
2-fluoro-4-[4-(4-fluorocyclohexyl)cyclohexyl]-1-methoxybenzene
CID 18344262

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline?
The IUPAC name of N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline (CID 138498242) is N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline.
What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline?
The canonical SMILES for N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline is COc1ccc(N(Sc2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1F.
What is the InChIKey of N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline?
The InChIKey is BOANTNDRVHHKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NOS/c1-24-10-5-4-8(6-9(10)17)23(7-2-3-7)25-16-14(21)12(19)11(18)13(20)15(16)22/h4-7H,2-3H2,1H3.
What are the key properties of N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline?
N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline has a molecular weight of 379.33 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline is sourced from PubChem (CID 138498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).