4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine

C19H22FN3O2 — CID 21061670

IUPAC4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
SMILESO=[N+]([O-])c1cc(Nc2ccccc2)c(F)cc1NCC1CCCCC1
InChIInChI=1S/C19H22FN3O2/c20-16-11-18(21-13-14-7-3-1-4-8-14)19(23(24)25)12-17(16)22-15-9-5-2-6-10-15/h2,5-6,9-12,14,21-22H,1,3-4,7-8,13H2
InChIKeyBVUKOJYILMCZHJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP5.47
Rot. Bonds6

About 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine

4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine (PubChem CID 21061670) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
PubChem CID21061670
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
SMILESO=[N+]([O-])c1cc(Nc2ccccc2)c(F)cc1NCC1CCCCC1
InChIInChI=1S/C19H22FN3O2/c20-16-11-18(21-13-14-7-3-1-4-8-14)19(23(24)25)12-17(16)22-15-9-5-2-6-10-15/h2,5-6,9-12,14,21-22H,1,3-4,7-8,13H2
InChIKeyBVUKOJYILMCZHJ-UHFFFAOYSA-N
XLogP5.47
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', '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

4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine (CID 21061670) is 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine is O=[N+]([O-])c1cc(Nc2ccccc2)c(F)cc1NCC1CCCCC1.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine?
The InChIKey is BVUKOJYILMCZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-11-18(21-13-14-7-3-1-4-8-14)19(23(24)25)12-17(16)22-15-9-5-2-6-10-15/h2,5-6,9-12,14,21-22H,1,3-4,7-8,13H2.
What are the key properties of 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine?
4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine has a molecular weight of 343.40 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 21061670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).