N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline

C12H16FNO — CID 93292866

IUPACN-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C)C2CC2)cc1F
InChIInChI=1S/C12H16FNO/c1-8(9-3-4-9)14-10-5-6-12(15-2)11(13)7-10/h5-9,14H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyHCPAOHHTQGMGEV-QMMMGPOBSA-N
MW209.26 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline

N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline (PubChem CID 93292866) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
PubChem CID93292866
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC NameN-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C)C2CC2)cc1F
InChIInChI=1S/C12H16FNO/c1-8(9-3-4-9)14-10-5-6-12(15-2)11(13)7-10/h5-9,14H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyHCPAOHHTQGMGEV-QMMMGPOBSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-fluoro-4-methoxyaniline
CID 43380417
N-(1-cyclopropylpropyl)-3-fluoro-4-methoxyaniline
CID 64918809
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
4-fluoro-3-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 114838689
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
4-N-(1-cyclopropylethyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679348
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
N-(1-cyclopropylethyl)-3-methoxyaniline
CID 43196364
N-[cyclopentyl(thiophen-2-yl)methyl]-3-fluoro-4-methoxyaniline
CID 43775939
4-chloro-N-(1-cyclohexylethyl)-3-fluoroaniline
CID 43786160
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
N-(3-fluoro-4-methoxyphenyl)cycloheptanamine
CID 43380636

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline (CID 93292866) is N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline is COc1ccc(N[C@@H](C)C2CC2)cc1F.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline?
The InChIKey is HCPAOHHTQGMGEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16FNO/c1-8(9-3-4-9)14-10-5-6-12(15-2)11(13)7-10/h5-9,14H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline?
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline has a molecular weight of 209.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 93292866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).